ethane;1-[(2S)-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;(Z)-pent-2-en-2-amine

C27H41N3O — CID 144853632

IUPACethane;1-[(2S)-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;(Z)-pent-2-en-2-amine
SMILESCC.CC/C=C(/C)N.CNCc1ccc(-c2ccc3c(c2)CC[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C20H24N2O.C5H11N.C2H6/c1-14-4-7-19-12-18(10-11-20(19)22(14)15(2)23)17-8-5-16(6-9-17)13-21-3;1-3-4-5(2)6;1-2/h5-6,8-12,14,21H,4,7,13H2,1-3H3;4H,3,6H2,1-2H3;1-2H3/b;5-4-;/t14-;;/m0../s1
InChIKeyLADHGGCPBNUHEE-ZRPBSVELSA-N
MW423.65 g/mol
LogP6.05
Rot. Bonds4

About ethane;1-[(2S)-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;(Z)-pent-2-en-2-amine

ethane;1-[(2S)-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;(Z)-pent-2-en-2-amine (PubChem CID 144853632) has the molecular formula C27H41N3O and a molecular weight of 423.65 g/mol. Its IUPAC name is ethane;1-[(2S)-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;(Z)-pent-2-en-2-amine.

Molecular Properties

Compound Nameethane;1-[(2S)-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;(Z)-pent-2-en-2-amine
PubChem CID144853632
Molecular FormulaC27H41N3O
Molecular Weight423.65 g/mol
Exact Mass423.32
IUPAC Nameethane;1-[(2S)-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;(Z)-pent-2-en-2-amine
SMILESCC.CC/C=C(/C)N.CNCc1ccc(-c2ccc3c(c2)CC[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C20H24N2O.C5H11N.C2H6/c1-14-4-7-19-12-18(10-11-20(19)22(14)15(2)23)17-8-5-16(6-9-17)13-21-3;1-3-4-5(2)6;1-2/h5-6,8-12,14,21H,4,7,13H2,1-3H3;4H,3,6H2,1-2H3;1-2H3/b;5-4-;/t14-;;/m0../s1
InChIKeyLADHGGCPBNUHEE-ZRPBSVELSA-N
XLogP6.05
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.65
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-6-[4-(aminomethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 71291078
ethane;N-[[4-[(2S)-2-methyl-1-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]ethanamine;propan-2-yl carbamate
CID 144546644
1-[6-(4-hydroperoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123143174
tert-butyl N-[2-[[2-[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetyl]amino]ethyl]carbamate
CID 129145057
1-(2,6-dimethyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 162374357
1-[6-[5-(aminomethyl)thiophen-2-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 162374448
methyl 6-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate
CID 129145240
5-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(1,3-dihydroxypropan-2-yl)pyridine-2-carboxamide
CID 129145250
N-[4-[(2R)-1-acetyl-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]formamide
CID 166139248
N-[(2S,4R)-1-acetyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-3-[hydroxy(dimethyl)silyl]benzamide
CID 90368550
ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;1-[(2S)-6-[(Z)-3-imino-1-[2-(methylamino)ethylphosphanyl]prop-1-en-2-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 144547036
4-(1-acetyl-2,3-dihydroindol-5-yl)-N-[(4-chlorophenyl)methyl]benzamide
CID 53043801

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(2S)-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;(Z)-pent-2-en-2-amine?
The IUPAC name of ethane;1-[(2S)-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;(Z)-pent-2-en-2-amine (CID 144853632) is ethane;1-[(2S)-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;(Z)-pent-2-en-2-amine.
What is the SMILES notation for ethane;1-[(2S)-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;(Z)-pent-2-en-2-amine?
The canonical SMILES for ethane;1-[(2S)-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;(Z)-pent-2-en-2-amine is CC.CC/C=C(/C)N.CNCc1ccc(-c2ccc3c(c2)CC[C@H](C)N3C(C)=O)cc1.
What is the InChIKey of ethane;1-[(2S)-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;(Z)-pent-2-en-2-amine?
The InChIKey is LADHGGCPBNUHEE-ZRPBSVELSA-N. The full InChI is InChI=1S/C20H24N2O.C5H11N.C2H6/c1-14-4-7-19-12-18(10-11-20(19)22(14)15(2)23)17-8-5-16(6-9-17)13-21-3;1-3-4-5(2)6;1-2/h5-6,8-12,14,21H,4,7,13H2,1-3H3;4H,3,6H2,1-2H3;1-2H3/b;5-4-;/t14-;;/m0../s1.
What are the key properties of ethane;1-[(2S)-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;(Z)-pent-2-en-2-amine?
ethane;1-[(2S)-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;(Z)-pent-2-en-2-amine has a molecular weight of 423.65 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2S)-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;(Z)-pent-2-en-2-amine is sourced from PubChem (CID 144853632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).